Compound Detail
CHEMBL2023843
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N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCCCN1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL2023843 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEFZKSCXGJGQEM-HABJHIKCSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
1611.1
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.99
Kd 2 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | Kd | 10.7 | 10.7 | 0.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 8.48 | 8.48 | 3.3 | 1 |
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 7.99 | 7.99 | 10.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.01 | 5.01 | 9772.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | Kd | = | 0.02 | nM | 10.7 | Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by... | 22521647 |
| Unchecked | Kd | = | 3.3 | nM | 8.48 | Displacement of fluorescent-ARC-1063 from recombinant bovine PKAc by luminescenc... | 22521647 |
| Rho-associated protein kinase 2 | IC50 | = | 10.23 | nM | 7.99 | Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by... | 22521647 |
| Unchecked | IC50 | = | 9772.37 | nM | 5.01 | Displacement of fluorescent-ARC-1063 from recombinant bovine PKAc by luminescenc... | 22521647 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22521647 | 10.1016/j.bmcl.2012.03.101 | Unchecked | 4 |
| 22521647 | 10.1016/j.bmcl.2012.03.101 | Rho-associated protein kinase 2 | 3 |
Data from ChEMBL 36 via Core Engine